(2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide

C77H114N14O15 — CID 170687241

About (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide

(2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide (PubChem CID 170687241) has the molecular formula C77H114N14O15 and a molecular weight of 1475.84 g/mol. Its IUPAC name is (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide.

Molecular Properties

• Compound Name: (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide
• PubChem CID: 170687241
• Molecular Formula: C77H114N14O15
• Molecular Weight: 1475.84 g/mol
• Exact Mass: 1474.86
• IUPAC Name: (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide
• SMILES: CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCCCC2)CC(=O)N(C)[C@H](C)C(=O)N1C
• InChI: InChI=1S/C77H114N14O15/c1-45(2)40-61-75(104)88(17)60(43-56-36-28-22-29-37-56)69(98)82-63(53(11)92)76(105)84(13)50(8)65(94)78-47(5)70(99)86(15)58(41-54-32-24-20-25-33-54)67(96)79-48(6)71(100)90(19)64(46(3)4)77(106)85(14)51(9)66(95)81-57(44-62(93)83(12)52(10)73(102)89(61)18)74(103)87(16)59(42-55-34-26-21-27-35-55)68(97)80-49(7)72(101)91-38-30-23-31-39-91/h20-22,24-29,32-37,45-53,57-61,63-64,92H,23,30-31,38-44H2,1-19H3,(H,78,94)(H,79,96)(H,80,97)(H,81,95)(H,82,98)/t47-,48-,49-,50-,51-,52+,53+,57-,58-,59-,60-,61-,63-,64-/m0/s1
• InChIKey: YTZCTFVYHBHORW-OQLDLGFKSA-N
• XLogP: 1.37
• TPSA: 348.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.84
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide?

The IUPAC name of (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide (CID 170687241) is (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide.

What is the SMILES notation for (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide?

The canonical SMILES for (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide is CC(C)C[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCCCC2)CC(=O)N(C)[C@H](C)C(=O)N1C.

What is the InChIKey of (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide?

The InChIKey is YTZCTFVYHBHORW-OQLDLGFKSA-N. The full InChI is InChI=1S/C77H114N14O15/c1-45(2)40-61-75(104)88(17)60(43-56-36-28-22-29-37-56)69(98)82-63(53(11)92)76(105)84(13)50(8)65(94)78-47(5)70(99)86(15)58(41-54-32-24-20-25-33-54)67(96)79-48(6)71(100)90(19)64(46(3)4)77(106)85(14)51(9)66(95)81-57(44-62(93)83(12)52(10)73(102)89(61)18)74(103)87(16)59(42-55-34-26-21-27-35-55)68(97)80-49(7)72(101)91-38-30-23-31-39-91/h20-22,24-29,32-37,45-53,57-61,63-64,92H,23,30-31,38-44H2,1-19H3,(H,78,94)(H,79,96)(H,80,97)(H,81,95)(H,82,98)/t47-,48-,49-,50-,51-,52+,53+,57-,58-,59-,60-,61-,63-,64-/m0/s1.

What are the key properties of (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide?

(2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide has a molecular weight of 1475.84 g/mol, XLogP of 1.37, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-8,20-dibenzyl-11-[(1R)-1-hydroxyethyl]-N,1,2,4,7,13,14,17,19,23,25,28,29-tridecamethyl-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-26-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide is sourced from PubChem (CID 170687241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).